2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H29FN8O — CID 171480124

IUPAC2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4c(F)c(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2n1
InChIInChI=1S/C26H29FN8O/c1-15-11-29-20-7-6-19(10-21(20)30-15)18(4)34-12-17(3)35(13-16(34)2)25-23(27)26(36)32(5)22-14-33(9-8-28)31-24(22)25/h6-7,10-11,14,16-18H,9,12-13H2,1-5H3/t16-,17+,18+/m1/s1
InChIKeyIQJHGKNVDFJSTC-SQNIBIBYSA-N
MW488.57 g/mol
LogP3.31
Rot. Bonds4

About 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480124) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480124
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4c(F)c(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2n1
InChIInChI=1S/C26H29FN8O/c1-15-11-29-20-7-6-19(10-21(20)30-15)18(4)34-12-17(3)35(13-16(34)2)25-23(27)26(36)32(5)22-14-33(9-8-28)31-24(22)25/h6-7,10-11,14,16-18H,9,12-13H2,1-5H3/t16-,17+,18+/m1/s1
InChIKeyIQJHGKNVDFJSTC-SQNIBIBYSA-N
XLogP3.31
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480124) is 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is Cc1cnc2ccc([C@H](C)N3C[C@H](C)N(c4c(F)c(=O)n(C)c5cn(CC#N)nc45)C[C@H]3C)cc2n1.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is IQJHGKNVDFJSTC-SQNIBIBYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-15-11-29-20-7-6-19(10-21(20)30-15)18(4)34-12-17(3)35(13-16(34)2)25-23(27)26(36)32(5)22-14-33(9-8-28)31-24(22)25/h6-7,10-11,14,16-18H,9,12-13H2,1-5H3/t16-,17+,18+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 488.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-dimethyl-4-[(1S)-1-(3-methylquinoxalin-6-yl)ethyl]piperazin-1-yl]-6-fluoro-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).